5-(2-{[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 715861
• Molecular Formular: C18H18N8O2
• Molecular Mass: 378.38792
• Monoisotopic Mass: 378.15527186
• SMILES: c12c(c(nc(n1)c1ncccc1)NCCc1c(=O)[nH]c(=O)[nH]c1)c(nn2C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CCNc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C18H18N8O2/c1-10-13-15(20-8-6-11-9-21-18(28)24-17(11)27)22-14(12-5-3-4-7-19-12)23-16(13)26(2)25-10/h3-5,7,9H,6,8H2,1-2H3,(H,20,22,23)(H2,21,24,27,28)
• InChIKey: FILQVCJGTLGRCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-{[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-(2-{[1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.012746
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.0201489
• LogD (pH = 7.4): 1.0192467
• Log P: 1.0202973
• Molar Refractivity: 124.4818 cm^3
• Polarizability: 38.764896 Å^3
• Polar Surface Area: 126.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.12
• LOG S: -3.37
• Polar Surface Area: 134.24 Å^2
• Rotatable Bonds: 5